3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline

C11H12N4O4 — CID 106403069

IUPAC3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
SMILESCCOc1cccc(NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-2-18-9-5-3-4-8(11(9)15(16)17)12-6-10-13-7-19-14-10/h3-5,7,12H,2,6H2,1H3
InChIKeyPYDVJTJEENZGNN-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.99
Rot. Bonds6

About 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline

3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline (PubChem CID 106403069) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
PubChem CID106403069
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
SMILESCCOc1cccc(NCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4/c1-2-18-9-5-3-4-8(11(9)15(16)17)12-6-10-13-7-19-14-10/h3-5,7,12H,2,6H2,1H3
InChIKeyPYDVJTJEENZGNN-UHFFFAOYSA-N
XLogP1.99
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408519
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline
CID 106373842
1-(2-ethoxyphenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392785
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
6-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)pyridin-2-amine
CID 106403626
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403400

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The IUPAC name of 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline (CID 106403069) is 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline.
What is the SMILES notation for 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The canonical SMILES for 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline is CCOc1cccc(NCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The InChIKey is PYDVJTJEENZGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-2-18-9-5-3-4-8(11(9)15(16)17)12-6-10-13-7-19-14-10/h3-5,7,12H,2,6H2,1H3.
What are the key properties of 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline has a molecular weight of 264.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline is sourced from PubChem (CID 106403069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).